N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide

C24H28N2O5 — CID 55908765

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide
SMILESCCC(NC(=O)C(C)NC(=O)C=Cc1ccc(OC)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H28N2O5/c1-4-20(18-8-11-21-22(15-18)31-14-13-30-21)26-24(28)16(2)25-23(27)12-7-17-5-9-19(29-3)10-6-17/h5-12,15-16,20H,4,13-14H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyZRSFCEMWAYCCQG-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.25
Rot. Bonds8

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide (PubChem CID 55908765) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide
PubChem CID55908765
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide
SMILESCCC(NC(=O)C(C)NC(=O)C=Cc1ccc(OC)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H28N2O5/c1-4-20(18-8-11-21-22(15-18)31-14-13-30-21)26-24(28)16(2)25-23(27)12-7-17-5-9-19(29-3)10-6-17/h5-12,15-16,20H,4,13-14H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyZRSFCEMWAYCCQG-UHFFFAOYSA-N
XLogP3.25
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-3-phenylprop-2-enamide
CID 71843424
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 18163572
(E)-N-[(1R)-1-(3,4-dimethylphenyl)propyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 99996750
methyl 3-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoylamino]-3-(4-methylphenyl)propanoate
CID 55440355
(E)-3-(3,5-dimethoxyphenyl)-N-[1-(4-methoxyphenyl)propyl]prop-2-enamide
CID 18090461
(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(4-methoxyphenyl)-3-methylbutyl]prop-2-enamide
CID 43904487
4-[(E)-3-[1-(4-methoxyphenyl)propylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134002714
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[(E)-3-(4-phenylphenyl)prop-2-enoyl]amino]propanoate
CID 59752693
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 55326672
(E)-N-[1-(4-methoxyphenyl)propyl]-3-(4-nitrophenyl)prop-2-enamide
CID 43916276
3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]prop-2-enamide
CID 55908254
(E)-N-[(2S)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 55943474

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide (CID 55908765) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide is CCC(NC(=O)C(C)NC(=O)C=Cc1ccc(OC)cc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide?
The InChIKey is ZRSFCEMWAYCCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-4-20(18-8-11-21-22(15-18)31-14-13-30-21)26-24(28)16(2)25-23(27)12-7-17-5-9-19(29-3)10-6-17/h5-12,15-16,20H,4,13-14H2,1-3H3,(H,25,27)(H,26,28).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide has a molecular weight of 424.50 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide is sourced from PubChem (CID 55908765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).